MMsINC Database Search


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MMsINC code: MMs00003064

Type: Neutral
Formula: C₁₀H₁₀N₂

SMILES:

n1c2c(cc(N)cc2)ccc1C

InChI:

InChI=1/C10H10N2/c1-7-2-3-8-6-9(11)4-5-10(8)12-7/h2-6H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.917 kcal/mol

Physical Properties
Molecular Weight: 158.204 g/mol	logS: -2.00769	SlogP: 2.12542	Reactive groups: 0

Topological Properties
Globularity: 0.00940478	Sterimol/B1: 2.09805	Sterimol/B2: 2.51193	Sterimol/B3: 3.65592
Sterimol/B4: 4.7461	Sterimol/L: 11.7918

Surface and Volume Properties
Accessible surface: 360.157	Positive charged surface: 221.421	Negative charged surface: 133.144	Volume: 163
Hydrophobic surface: 280.758	Hydrophilic surface: 79.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.